A Au monolayer on WC(0001) with unexpected high activity towards CO oxidation

Abstract

Catalysts with weak adsorption yet high reactivity towards CO are urgently required to solve the serious problem of CO poisoning that occurs in many important reactions, e.g., in fuel cells. Using the combination of density functional calculations and ab initio molecular dynamic simulations, we found a promising electrocatalyst for this purpose: a Au monolayer on WC(0001) (Au_ML/WC), which has both high oxygen reduction activity and high tolerance to CO poisoning. The advantages of using Au_ML/WC as an electrocatalyst in fuel cells are demonstrated through analyses of energetics of different reaction steps as well as interaction properties of reactants and products. We anticipate that the present results are useful to advance the development of efficient catalysts with high tolerance to CO poisoning.